1-(3-chloro-4-methoxyphenyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea

C24H24ClN5O3 — CID 162665949

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea
SMILESCOc1ccc(NC(=O)Nc2cnc3ccc(C#N)cc3c2N(C)C2CCOCC2)cc1Cl
InChIInChI=1S/C24H24ClN5O3/c1-30(17-7-9-33-10-8-17)23-18-11-15(13-26)3-5-20(18)27-14-21(23)29-24(31)28-16-4-6-22(32-2)19(25)12-16/h3-6,11-12,14,17H,7-10H2,1-2H3,(H2,28,29,31)
InChIKeyHFKNLMRGBDXLEB-UHFFFAOYSA-N
MW465.94 g/mol
LogP5.03
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea

1-(3-chloro-4-methoxyphenyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea (PubChem CID 162665949) has the molecular formula C24H24ClN5O3 and a molecular weight of 465.94 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea
PubChem CID162665949
Molecular FormulaC24H24ClN5O3
Molecular Weight465.94 g/mol
Exact Mass465.16
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea
SMILESCOc1ccc(NC(=O)Nc2cnc3ccc(C#N)cc3c2N(C)C2CCOCC2)cc1Cl
InChIInChI=1S/C24H24ClN5O3/c1-30(17-7-9-33-10-8-17)23-18-11-15(13-26)3-5-20(18)27-14-21(23)29-24(31)28-16-4-6-22(32-2)19(25)12-16/h3-6,11-12,14,17H,7-10H2,1-2H3,(H2,28,29,31)
InChIKeyHFKNLMRGBDXLEB-UHFFFAOYSA-N
XLogP5.03
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.94
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea (CID 162665949) is 1-(3-chloro-4-methoxyphenyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea is COc1ccc(NC(=O)Nc2cnc3ccc(C#N)cc3c2N(C)C2CCOCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea?
The InChIKey is HFKNLMRGBDXLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3/c1-30(17-7-9-33-10-8-17)23-18-11-15(13-26)3-5-20(18)27-14-21(23)29-24(31)28-16-4-6-22(32-2)19(25)12-16/h3-6,11-12,14,17H,7-10H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea?
1-(3-chloro-4-methoxyphenyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea has a molecular weight of 465.94 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea is sourced from PubChem (CID 162665949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).